2-[2-carbazol-9-yl-6-(1,2-dihydrocarbazol-9-yl)-10-(1,10-phenanthrolin-2-yl)anthracen-9-yl]-1,10-phenanthroline

C62H38N6 — CID 89110911

IUPAC2-[2-carbazol-9-yl-6-(1,2-dihydrocarbazol-9-yl)-10-(1,10-phenanthrolin-2-yl)anthracen-9-yl]-1,10-phenanthroline
SMILESC1=Cc2c(n(-c3ccc4c(-c5ccc6ccc7cccnc7c6n5)c5cc(-n6c7ccccc7c7ccccc76)ccc5c(-c5ccc6ccc7cccnc7c6n5)c4c3)c3ccccc23)CC1
InChIInChI=1S/C62H38N6/c1-5-17-53-43(13-1)44-14-2-6-18-54(44)67(53)41-27-29-47-49(35-41)57(51-31-25-39-23-21-37-11-9-33-63-59(37)61(39)65-51)48-30-28-42(68-55-19-7-3-15-45(55)46-16-4-8-20-56(46)68)36-50(48)58(47)52-32-26-40-24-22-38-12-10-34-64-60(38)62(40)66-52/h1-7,9-19,21-36H,8,20H2
InChIKeyZHRPQGSILOAQJS-UHFFFAOYSA-N
MW867.03 g/mol
LogP15.52
Rot. Bonds4

About 2-[2-carbazol-9-yl-6-(1,2-dihydrocarbazol-9-yl)-10-(1,10-phenanthrolin-2-yl)anthracen-9-yl]-1,10-phenanthroline

2-[2-carbazol-9-yl-6-(1,2-dihydrocarbazol-9-yl)-10-(1,10-phenanthrolin-2-yl)anthracen-9-yl]-1,10-phenanthroline (PubChem CID 89110911) has the molecular formula C62H38N6 and a molecular weight of 867.03 g/mol. Its IUPAC name is 2-[2-carbazol-9-yl-6-(1,2-dihydrocarbazol-9-yl)-10-(1,10-phenanthrolin-2-yl)anthracen-9-yl]-1,10-phenanthroline.

Molecular Properties

Compound Name2-[2-carbazol-9-yl-6-(1,2-dihydrocarbazol-9-yl)-10-(1,10-phenanthrolin-2-yl)anthracen-9-yl]-1,10-phenanthroline
PubChem CID89110911
Molecular FormulaC62H38N6
Molecular Weight867.03 g/mol
Exact Mass866.32
IUPAC Name2-[2-carbazol-9-yl-6-(1,2-dihydrocarbazol-9-yl)-10-(1,10-phenanthrolin-2-yl)anthracen-9-yl]-1,10-phenanthroline
SMILESC1=Cc2c(n(-c3ccc4c(-c5ccc6ccc7cccnc7c6n5)c5cc(-n6c7ccccc7c7ccccc76)ccc5c(-c5ccc6ccc7cccnc7c6n5)c4c3)c3ccccc23)CC1
InChIInChI=1S/C62H38N6/c1-5-17-53-43(13-1)44-14-2-6-18-54(44)67(53)41-27-29-47-49(35-41)57(51-31-25-39-23-21-37-11-9-33-63-59(37)61(39)65-51)48-30-28-42(68-55-19-7-3-15-45(55)46-16-4-8-20-56(46)68)36-50(48)58(47)52-32-26-40-24-22-38-12-10-34-64-60(38)62(40)66-52/h1-7,9-19,21-36H,8,20H2
InChIKeyZHRPQGSILOAQJS-UHFFFAOYSA-N
XLogP15.52
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.03
LogP ≤ 515.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-carbazol-9-yl-6-(1,2-dihydrocarbazol-9-yl)-10-(1,10-phenanthrolin-2-yl)anthracen-9-yl]-1,10-phenanthroline?
The IUPAC name of 2-[2-carbazol-9-yl-6-(1,2-dihydrocarbazol-9-yl)-10-(1,10-phenanthrolin-2-yl)anthracen-9-yl]-1,10-phenanthroline (CID 89110911) is 2-[2-carbazol-9-yl-6-(1,2-dihydrocarbazol-9-yl)-10-(1,10-phenanthrolin-2-yl)anthracen-9-yl]-1,10-phenanthroline.
What is the SMILES notation for 2-[2-carbazol-9-yl-6-(1,2-dihydrocarbazol-9-yl)-10-(1,10-phenanthrolin-2-yl)anthracen-9-yl]-1,10-phenanthroline?
The canonical SMILES for 2-[2-carbazol-9-yl-6-(1,2-dihydrocarbazol-9-yl)-10-(1,10-phenanthrolin-2-yl)anthracen-9-yl]-1,10-phenanthroline is C1=Cc2c(n(-c3ccc4c(-c5ccc6ccc7cccnc7c6n5)c5cc(-n6c7ccccc7c7ccccc76)ccc5c(-c5ccc6ccc7cccnc7c6n5)c4c3)c3ccccc23)CC1.
What is the InChIKey of 2-[2-carbazol-9-yl-6-(1,2-dihydrocarbazol-9-yl)-10-(1,10-phenanthrolin-2-yl)anthracen-9-yl]-1,10-phenanthroline?
The InChIKey is ZHRPQGSILOAQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H38N6/c1-5-17-53-43(13-1)44-14-2-6-18-54(44)67(53)41-27-29-47-49(35-41)57(51-31-25-39-23-21-37-11-9-33-63-59(37)61(39)65-51)48-30-28-42(68-55-19-7-3-15-45(55)46-16-4-8-20-56(46)68)36-50(48)58(47)52-32-26-40-24-22-38-12-10-34-64-60(38)62(40)66-52/h1-7,9-19,21-36H,8,20H2.
What are the key properties of 2-[2-carbazol-9-yl-6-(1,2-dihydrocarbazol-9-yl)-10-(1,10-phenanthrolin-2-yl)anthracen-9-yl]-1,10-phenanthroline?
2-[2-carbazol-9-yl-6-(1,2-dihydrocarbazol-9-yl)-10-(1,10-phenanthrolin-2-yl)anthracen-9-yl]-1,10-phenanthroline has a molecular weight of 867.03 g/mol, XLogP of 15.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-carbazol-9-yl-6-(1,2-dihydrocarbazol-9-yl)-10-(1,10-phenanthrolin-2-yl)anthracen-9-yl]-1,10-phenanthroline is sourced from PubChem (CID 89110911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).